5-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide

• ChemBase编号: 719500
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(C(=O)N)cnc1)NCCN(C)C
• Canonical SMILES: CN(CCNc1cc(c2cncc(c2)C(=O)N)c2c(n1)[nH]cc2)C
• InChI: InChI=1S/C17H20N6O/c1-23(2)6-5-20-15-8-14(13-3-4-21-17(13)22-15)11-7-12(16(18)24)10-19-9-11/h3-4,7-10H,5-6H2,1-2H3,(H2,18,24)(H2,20,21,22)
• InChIKey: WOASVJDSNZOJRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide
• IUPAC传统名: 5-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide
• 别名: 5-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.520515
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.5556757
• LogD (pH = 7.4): -0.8283912
• Log P: 0.58787084
• 摩尔折射率: 95.5243 cm^3
• 极化性: 36.899708 Å^3
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.92
• LOG S: -2.35
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 6